6-bromo-1-[4-(3-fluoro-2-pyridinyl)phenyl]-1,3,4,9-tetrahydropyrano[3,4-b]indole

C22H16BrFN2O — CID 151540979

IUPAC6-bromo-1-[4-(3-fluoro-2-pyridinyl)phenyl]-1,3,4,9-tetrahydropyrano[3,4-b]indole
SMILESFc1cccnc1-c1ccc(C2OCCc3c2[nH]c2ccc(Br)cc32)cc1
InChIInChI=1S/C22H16BrFN2O/c23-15-7-8-19-17(12-15)16-9-11-27-22(21(16)26-19)14-5-3-13(4-6-14)20-18(24)2-1-10-25-20/h1-8,10,12,22,26H,9,11H2
InChIKeyPYLVQVVWHNOGOD-UHFFFAOYSA-N
MW423.29 g/mol
LogP5.79
Rot. Bonds2

About 6-bromo-1-[4-(3-fluoro-2-pyridinyl)phenyl]-1,3,4,9-tetrahydropyrano[3,4-b]indole

6-bromo-1-[4-(3-fluoro-2-pyridinyl)phenyl]-1,3,4,9-tetrahydropyrano[3,4-b]indole (PubChem CID 151540979) has the molecular formula C22H16BrFN2O and a molecular weight of 423.29 g/mol. Its IUPAC name is 6-bromo-1-[4-(3-fluoro-2-pyridinyl)phenyl]-1,3,4,9-tetrahydropyrano[3,4-b]indole.

Molecular Properties

Compound Name6-bromo-1-[4-(3-fluoro-2-pyridinyl)phenyl]-1,3,4,9-tetrahydropyrano[3,4-b]indole
PubChem CID151540979
Molecular FormulaC22H16BrFN2O
Molecular Weight423.29 g/mol
Exact Mass422.04
IUPAC Name6-bromo-1-[4-(3-fluoro-2-pyridinyl)phenyl]-1,3,4,9-tetrahydropyrano[3,4-b]indole
SMILESFc1cccnc1-c1ccc(C2OCCc3c2[nH]c2ccc(Br)cc32)cc1
InChIInChI=1S/C22H16BrFN2O/c23-15-7-8-19-17(12-15)16-9-11-27-22(21(16)26-19)14-5-3-13(4-6-14)20-18(24)2-1-10-25-20/h1-8,10,12,22,26H,9,11H2
InChIKeyPYLVQVVWHNOGOD-UHFFFAOYSA-N
XLogP5.79
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.29
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
CID 11956859
6-bromo-N,N-dimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
CID 11956917
1-(3-Bromophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole
CID 76281775
(E)-5-bromo-2-(5-bromo-1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methoxy]indol-3-imine
CID 136934840
Eudistomin Y13
CID 70690409
(3aS,4S,9bS)-4-(5-bromo-1H-indol-3-yl)-8-(3-piperidin-1-ylprop-1-ynyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 9805577
(3aS,4S,9bS)-4-(5-bromo-1H-indol-3-yl)-8-(3-piperidin-1-ylpropyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 44275452
(3aS,4S,9bS)-4-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 44275485
(3aS,4S,9bS)-4-(5-bromo-1H-indol-3-yl)-6-iodo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 44275517
(3aS,4S,9bS)-4-(5-bromo-1H-indol-3-yl)-8-fluoro-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 44275529
(3aS,4S,9bS)-4-(5-bromo-1H-indol-3-yl)-6-fluoro-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 44275531
(3aS,9bR)-4-(5-bromo-1H-indol-3-yl)-8-iodo-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline
CID 171343110

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[4-(3-fluoro-2-pyridinyl)phenyl]-1,3,4,9-tetrahydropyrano[3,4-b]indole?
The IUPAC name of 6-bromo-1-[4-(3-fluoro-2-pyridinyl)phenyl]-1,3,4,9-tetrahydropyrano[3,4-b]indole (CID 151540979) is 6-bromo-1-[4-(3-fluoro-2-pyridinyl)phenyl]-1,3,4,9-tetrahydropyrano[3,4-b]indole.
What is the SMILES notation for 6-bromo-1-[4-(3-fluoro-2-pyridinyl)phenyl]-1,3,4,9-tetrahydropyrano[3,4-b]indole?
The canonical SMILES for 6-bromo-1-[4-(3-fluoro-2-pyridinyl)phenyl]-1,3,4,9-tetrahydropyrano[3,4-b]indole is Fc1cccnc1-c1ccc(C2OCCc3c2[nH]c2ccc(Br)cc32)cc1.
What is the InChIKey of 6-bromo-1-[4-(3-fluoro-2-pyridinyl)phenyl]-1,3,4,9-tetrahydropyrano[3,4-b]indole?
The InChIKey is PYLVQVVWHNOGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrFN2O/c23-15-7-8-19-17(12-15)16-9-11-27-22(21(16)26-19)14-5-3-13(4-6-14)20-18(24)2-1-10-25-20/h1-8,10,12,22,26H,9,11H2.
What are the key properties of 6-bromo-1-[4-(3-fluoro-2-pyridinyl)phenyl]-1,3,4,9-tetrahydropyrano[3,4-b]indole?
6-bromo-1-[4-(3-fluoro-2-pyridinyl)phenyl]-1,3,4,9-tetrahydropyrano[3,4-b]indole has a molecular weight of 423.29 g/mol, XLogP of 5.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[4-(3-fluoro-2-pyridinyl)phenyl]-1,3,4,9-tetrahydropyrano[3,4-b]indole is sourced from PubChem (CID 151540979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).